#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000306.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000306
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020987z
_journal_year                    2003
_chemical_formula_moiety         '[Zn2(4,4'-biPy)(DBM)4]*2/3(Fluorobenzene)'
_chemical_formula_sum            'C74 H55.33 F0.67 N2 O8 Zn2'
_chemical_formula_weight         1243.94
_chemical_name_common            Tetrakis(Dibenzoylmethanato)-(mu!2$-4,4'-bipyr
_chemical_name_systematic
;
 Tetrakis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-di-zinc(II), cla
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.45(1)
_cell_angle_beta                 87.45(1)
_cell_angle_gamma                88.37(1)
_cell_formula_units_Z            3
_cell_length_a                   12.242(2)
_cell_length_b                   13.629(2)
_cell_length_c                   27.183(3)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1.5
_cell_volume                     4467(1)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53254
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         22921
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+2.7816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                14312
_reflns_number_total             22921
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.7816P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.7816P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
ZnA Zn 0.39856(3) 0.20530(3) 0.003153(13) 0.02611(10) Uani 1 d . . .
O1A O 0.56047(19) 0.17811(17) 0.00095(9) 0.0302(5) Uani 1 d . . .
C1A C 0.6343(3) 0.2411(3) -0.01457(11) 0.0271(7) Uani 1 d . . .
C11A C 0.7486(3) 0.2068(3) -0.00214(11) 0.0293(7) Uani 1 d . . .
C12A C 0.7787(3) 0.1068(3) 0.00122(13) 0.0338(8) Uani 1 d . . .
H12A H 0.7277 0.0608 -0.0065 0.041 Uiso 1 calc R . .
C13A C 0.8825(3) 0.0738(3) 0.01570(15) 0.0450(10) Uani 1 d . . .
H13A H 0.9027 0.0055 0.0177 0.054 Uiso 1 calc R . .
C14A C 0.9565(3) 0.1404(4) 0.02725(16) 0.0527(12) Uani 1 d . . .
H14A H 1.0267 0.1175 0.0383 0.063 Uiso 1 calc R . .
C15A C 0.9286(4) 0.2392(4) 0.02274(16) 0.0536(12) Uani 1 d . . .
H15A H 0.9807 0.2851 0.0295 0.064 Uiso 1 calc R . .
C16A C 0.8257(3) 0.2728(3) 0.00851(14) 0.0387(9) Uani 1 d . . .
H16A H 0.8071 0.3415 0.0059 0.046 Uiso 1 calc R . .
C2A C 0.6176(3) 0.3373(3) -0.04028(12) 0.0295(7) Uani 1 d . . .
H2A H 0.6804 0.3741 -0.0529 0.035 Uiso 1 calc R . .
O3A O 0.4251(2) 0.34216(18) -0.03728(9) 0.0346(6) Uani 1 d . . .
C3A C 0.5145(3) 0.3840(2) -0.04893(11) 0.0270(7) Uani 1 d . . .
C31A C 0.5085(3) 0.4911(3) -0.07301(12) 0.0303(7) Uani 1 d . . .
C32A C 0.5931(3) 0.5388(3) -0.10145(14) 0.0385(9) Uani 1 d . . .
H32A H 0.6604 0.5041 -0.1057 0.046 Uiso 1 calc R . .
C33A C 0.5805(4) 0.6374(3) -0.12391(15) 0.0491(11) Uani 1 d . . .
H33A H 0.6391 0.6697 -0.1437 0.059 Uiso 1 calc R . .
C34A C 0.4844(4) 0.6887(3) -0.11769(15) 0.0519(12) Uani 1 d . . .
H34A H 0.4762 0.7563 -0.1329 0.062 Uiso 1 calc R . .
C35A C 0.4001(4) 0.6413(3) -0.08930(15) 0.0557(13) Uani 1 d . . .
H35A H 0.3335 0.6768 -0.0847 0.067 Uiso 1 calc R . .
C36A C 0.4104(4) 0.5429(3) -0.06737(13) 0.0418(9) Uani 1 d . . .
H36A H 0.3507 0.5106 -0.0485 0.050 Uiso 1 calc R . .
O4A O 0.2689(2) 0.27029(19) 0.03264(9) 0.0381(6) Uani 1 d . . .
C4A C 0.2210(3) 0.2472(3) 0.07491(12) 0.0315(8) Uani 1 d . . .
C41A C 0.1377(3) 0.3230(3) 0.08800(13) 0.0317(7) Uani 1 d . . .
C42A C 0.0676(3) 0.3077(3) 0.13003(13) 0.0391(9) Uani 1 d . . .
H42A H 0.0753 0.2486 0.1538 0.047 Uiso 1 calc R . .
C43A C -0.0130(3) 0.3768(3) 0.13776(14) 0.0422(9) Uani 1 d . . .
H43A H -0.0601 0.3649 0.1667 0.051 Uiso 1 calc R . .
C44A C -0.0255(3) 0.4625(3) 0.10399(15) 0.0445(10) Uani 1 d . . .
H44A H -0.0826 0.5091 0.1088 0.053 Uiso 1 calc R . .
C45A C 0.0456(4) 0.4802(3) 0.06294(17) 0.0517(11) Uani 1 d . . .
H45A H 0.0384 0.5402 0.0398 0.062 Uiso 1 calc R . .
C46A C 0.1269(3) 0.4119(3) 0.05502(15) 0.0440(10) Uani 1 d . . .
H46A H 0.1760 0.4257 0.0268 0.053 Uiso 1 calc R . .
C5A C 0.2401(3) 0.1584(3) 0.10766(13) 0.0322(8) Uani 1 d . . .
H5A H 0.1990 0.1483 0.1385 0.039 Uiso 1 calc R . .
O6A O 0.3793(2) 0.08754(18) 0.06026(8) 0.0327(5) Uani 1 d . . .
C6A C 0.3151(3) 0.0834(3) 0.09860(12) 0.0276(7) Uani 1 d . . .
C61A C 0.3219(3) -0.0098(2) 0.13615(12) 0.0264(7) Uani 1 d . . .
C62A C 0.3560(3) -0.0986(3) 0.11973(13) 0.0302(7) Uani 1 d . . .
H62A H 0.3742 -0.0980 0.0853 0.036 Uiso 1 calc R . .
C63A C 0.3635(3) -0.1873(3) 0.15316(14) 0.0368(8) Uani 1 d . . .
H63A H 0.3858 -0.2472 0.1417 0.044 Uiso 1 calc R . .
C64A C 0.3384(3) -0.1876(3) 0.20329(14) 0.0392(9) Uani 1 d . . .
H64A H 0.3442 -0.2479 0.2263 0.047 Uiso 1 calc R . .
C65A C 0.3049(3) -0.1011(3) 0.22017(13) 0.0345(8) Uani 1 d . . .
H65A H 0.2879 -0.1019 0.2547 0.041 Uiso 1 calc R . .
C66A C 0.2962(3) -0.0128(3) 0.18655(13) 0.0308(7) Uani 1 d . . .
H66A H 0.2723 0.0464 0.1983 0.037 Uiso 1 calc R . .
N7A N 0.3433(2) 0.1352(2) -0.05285(9) 0.0249(6) Uani 1 d . . .
C71A C 0.3994(3) 0.0566(3) -0.06449(12) 0.0292(7) Uani 1 d . . .
H71A H 0.4644 0.0363 -0.0474 0.035 Uiso 1 calc R . .
C72A C 0.3680(3) 0.0033(3) -0.10000(12) 0.0279(7) Uani 1 d . . .
H72A H 0.4106 -0.0524 -0.1072 0.033 Uiso 1 calc R . .
C73A C 0.2731(3) 0.0318(2) -0.12528(11) 0.0242(7) Uani 1 d . . .
C74A C 0.2169(3) 0.1159(2) -0.11476(12) 0.0282(7) Uani 1 d . . .
H74A H 0.1539 0.1396 -0.1326 0.034 Uiso 1 calc R . .
C75A C 0.2528(3) 0.1650(3) -0.07826(13) 0.0297(7) Uani 1 d . . .
H75A H 0.2124 0.2217 -0.0708 0.036 Uiso 1 calc R . .
ZnB Zn 0.08732(3) -0.23270(3) -0.274318(14) 0.02698(10) Uani 1 d . . .
O1B O 0.1811(2) -0.35289(17) -0.24424(8) 0.0299(5) Uani 1 d . . .
C1B C 0.2234(3) -0.4166(3) -0.26868(12) 0.0290(7) Uani 1 d . . .
C11B C 0.2667(3) -0.5110(3) -0.23916(12) 0.0288(7) Uani 1 d . . .
C12B C 0.2949(3) -0.5125(3) -0.19002(14) 0.0376(8) Uani 1 d . . .
H12B H 0.2846 -0.4541 -0.1754 0.045 Uiso 1 calc R . .
C13B C 0.3377(3) -0.5979(3) -0.16213(15) 0.0450(10) Uani 1 d . . .
H13B H 0.3565 -0.5981 -0.1286 0.054 Uiso 1 calc R . .
C14B C 0.3529(3) -0.6831(3) -0.18324(15) 0.0436(9) Uani 1 d . . .
H14B H 0.3848 -0.7411 -0.1646 0.052 Uiso 1 calc R . .
C15B C 0.3219(4) -0.6839(3) -0.23128(15) 0.0478(11) Uani 1 d . . .
H15B H 0.3286 -0.7436 -0.2450 0.057 Uiso 1 calc R . .
C16B C 0.2814(4) -0.5986(3) -0.25937(14) 0.0418(9) Uani 1 d . . .
H16B H 0.2631 -0.5991 -0.2929 0.050 Uiso 1 calc R . .
C2B C 0.2349(3) -0.4032(3) -0.32105(12) 0.0338(8) Uani 1 d . . .
H2B H 0.2677 -0.4563 -0.3355 0.041 Uiso 1 calc R . .
O3B O 0.1550(2) -0.24002(18) -0.34144(8) 0.0327(5) Uani 1 d . . .
C3B C 0.2018(3) -0.3179(3) -0.35376(12) 0.0308(7) Uani 1 d . . .
C31B C 0.2275(3) -0.3155(3) -0.40828(12) 0.0375(9) Uani 1 d . . .
C32B C 0.2266(4) -0.4009(4) -0.42988(15) 0.0507(11) Uani 1 d . . .
H32B H 0.2075 -0.4626 -0.4100 0.061 Uiso 1 calc R . .
C33B C 0.2533(4) -0.3968(4) -0.47978(16) 0.0670(15) Uani 1 d . . .
H33B H 0.2522 -0.4557 -0.4941 0.080 Uiso 1 calc R . .
C34B C 0.2810(6) -0.3101(5) -0.50862(17) 0.092(2) Uani 1 d . . .
H34B H 0.3002 -0.3084 -0.5430 0.110 Uiso 1 calc R . .
C35B C 0.2816(6) -0.2243(4) -0.48826(17) 0.094(2) Uani 1 d . . .
H35B H 0.3004 -0.1632 -0.5087 0.113 Uiso 1 calc R . .
C36B C 0.2546(4) -0.2269(3) -0.43796(14) 0.0573(13) Uani 1 d . . .
H36B H 0.2548 -0.1674 -0.4240 0.069 Uiso 1 calc R . .
O4B O -0.0154(2) -0.11787(17) -0.30181(8) 0.0313(5) Uani 1 d . . .
C4B C -0.1189(3) -0.1179(2) -0.29969(12) 0.0277(7) Uani 1 d . . .
C41B C -0.1747(3) -0.0236(3) -0.32269(12) 0.0315(8) Uani 1 d . . .
C42B C -0.1200(3) 0.0658(3) -0.32661(13) 0.0339(8) Uani 1 d . . .
H42B H -0.0487 0.0660 -0.3143 0.041 Uiso 1 calc R . .
C43B C -0.1690(4) 0.1546(3) -0.34844(15) 0.0456(10) Uani 1 d . . .
H43B H -0.1317 0.2153 -0.3503 0.055 Uiso 1 calc R . .
C44B C -0.2714(4) 0.1550(3) -0.36741(15) 0.0505(11) Uani 1 d . . .
H44B H -0.3043 0.2158 -0.3826 0.061 Uiso 1 calc R . .
C45B C -0.3260(4) 0.0671(4) -0.36430(15) 0.0517(11) Uani 1 d . . .
H45B H -0.3961 0.0672 -0.3779 0.062 Uiso 1 calc R . .
C46B C -0.2792(3) -0.0217(3) -0.34137(15) 0.0450(10) Uani 1 d . . .
H46B H -0.3186 -0.0816 -0.3384 0.054 Uiso 1 calc R . .
C5B C -0.1839(3) -0.1986(3) -0.27838(13) 0.0335(8) Uani 1 d . . .
H5B H -0.2607 -0.1870 -0.2756 0.040 Uiso 1 calc R . .
O6B O -0.0434(2) -0.31882(17) -0.25592(9) 0.0314(5) Uani 1 d . . .
C6B C -0.1441(3) -0.2940(3) -0.26112(12) 0.0305(7) Uani 1 d . . .
C61B C -0.2236(3) -0.3772(3) -0.24802(14) 0.0349(8) Uani 1 d . . .
C62B C -0.3265(3) -0.3724(3) -0.26768(17) 0.0476(10) Uani 1 d . . .
H62B H -0.3479 -0.3154 -0.2906 0.057 Uiso 1 calc R . .
C63B C -0.3980(4) -0.4496(3) -0.2543(2) 0.0583(13) Uani 1 d . . .
H63B H -0.4689 -0.4448 -0.2676 0.070 Uiso 1 calc R . .
C64B C -0.3677(4) -0.5336(3) -0.2219(2) 0.0600(13) Uani 1 d . . .
H64B H -0.4176 -0.5862 -0.2125 0.072 Uiso 1 calc R . .
C65B C -0.2651(4) -0.5406(3) -0.20339(18) 0.0544(12) Uani 1 d . . .
H65B H -0.2434 -0.5990 -0.1815 0.065 Uiso 1 calc R . .
C66B C -0.1922(4) -0.4629(3) -0.21633(15) 0.0439(9) Uani 1 d . . .
H66B H -0.1210 -0.4687 -0.2034 0.053 Uiso 1 calc R . .
N8B N 0.1509(2) -0.1455(2) -0.22607(9) 0.0271(6) Uani 1 d . . .
C81B C 0.2016(3) -0.1863(3) -0.18486(13) 0.0347(8) Uani 1 d . . .
H81B H 0.2110 -0.2566 -0.1782 0.042 Uiso 1 calc R . .
C82B C 0.2410(3) -0.1313(3) -0.15137(13) 0.0325(8) Uani 1 d . . .
H82B H 0.2742 -0.1639 -0.1219 0.039 Uiso 1 calc R . .
C83B C 0.2319(3) -0.0284(2) -0.16097(12) 0.0250(7) Uani 1 d . . .
C84B C 0.1821(3) 0.0145(2) -0.20468(12) 0.0278(7) Uani 1 d . . .
H84B H 0.1755 0.0848 -0.2133 0.033 Uiso 1 calc R . .
C85B C 0.1424(3) -0.0459(2) -0.23529(12) 0.0294(7) Uani 1 d . . .
H85B H 0.1070 -0.0154 -0.2645 0.035 Uiso 1 calc R . .
ZnC Zn 0.84540(3) 0.78785(3) 0.357619(14) 0.02633(9) Uani 1 d . . .
O1C O 0.9373(2) 0.66370(18) 0.38248(8) 0.0313(5) Uani 1 d . . .
C1C C 0.9872(3) 0.6089(2) 0.35483(12) 0.0281(7) Uani 1 d . . .
C11C C 1.0348(3) 0.5132(2) 0.38110(12) 0.0259(7) Uani 1 d . . .
C12C C 1.0601(3) 0.5056(3) 0.43074(13) 0.0348(8) Uani 1 d . . .
H12C H 1.0475 0.5611 0.4475 0.042 Uiso 1 calc R . .
C13C C 1.1037(3) 0.4179(3) 0.45618(14) 0.0409(9) Uani 1 d . . .
H13C H 1.1207 0.4132 0.4903 0.049 Uiso 1 calc R . .
C14C C 1.1225(3) 0.3373(3) 0.43221(14) 0.0424(9) Uani 1 d . . .
H14C H 1.1534 0.2774 0.4496 0.051 Uiso 1 calc R . .
C15C C 1.0966(4) 0.3435(3) 0.38289(14) 0.0427(10) Uani 1 d . . .
H15C H 1.1091 0.2875 0.3666 0.051 Uiso 1 calc R . .
C16C C 1.0526(3) 0.4306(3) 0.35703(13) 0.0360(8) Uani 1 d . . .
H16C H 1.0346 0.4343 0.3231 0.043 Uiso 1 calc R . .
C2C C 1.0030(3) 0.6350(3) 0.30244(12) 0.0341(8) Uani 1 d . . .
H2C H 1.0379 0.5871 0.2850 0.041 Uiso 1 calc R . .
O3C O 0.9198(2) 0.79646(17) 0.29069(8) 0.0300(5) Uani 1 d . . .
C3C C 0.9713(3) 0.7256(3) 0.27442(11) 0.0277(7) Uani 1 d . . .
C31C C 1.0049(3) 0.7466(3) 0.21992(12) 0.0313(8) Uani 1 d . . .
C32C C 0.9975(4) 0.6746(3) 0.18948(14) 0.0444(10) Uani 1 d . . .
H32C H 0.9716 0.6103 0.2030 0.053 Uiso 1 calc R . .
C33C C 1.0281(4) 0.6976(3) 0.13926(14) 0.0515(11) Uani 1 d . . .
H33C H 1.0222 0.6489 0.1183 0.062 Uiso 1 calc R . .
C34C C 1.0671(3) 0.7905(3) 0.11931(13) 0.0414(9) Uani 1 d . . .
H34C H 1.0902 0.8047 0.0851 0.050 Uiso 1 calc R . .
C35C C 1.0722(3) 0.8620(3) 0.14917(13) 0.0369(8) Uani 1 d . . .
H35C H 1.0971 0.9266 0.1355 0.044 Uiso 1 calc R . .
C36C C 1.0413(3) 0.8400(3) 0.19916(13) 0.0312(7) Uani 1 d . . .
H36C H 1.0450 0.8898 0.2196 0.037 Uiso 1 calc R . .
O4C O 0.74983(19) 0.91050(17) 0.33292(9) 0.0308(5) Uani 1 d . . .
C4C C 0.6512(3) 0.9100(3) 0.32050(12) 0.0290(7) Uani 1 d . . .
C41C C 0.6043(3) 1.0083(3) 0.29735(13) 0.0301(7) Uani 1 d . . .
C42C C 0.6359(3) 1.0941(3) 0.31419(14) 0.0349(8) Uani 1 d . . .
H42C H 0.6835 1.0888 0.3412 0.042 Uiso 1 calc R . .
C43C C 0.5982(3) 1.1868(3) 0.29183(15) 0.0414(9) Uani 1 d . . .
H43C H 0.6181 1.2446 0.3043 0.050 Uiso 1 calc R . .
C44C C 0.5320(3) 1.1957(3) 0.25148(15) 0.0436(10) Uani 1 d . . .
H44C H 0.5082 1.2595 0.2354 0.052 Uiso 1 calc R . .
C45C C 0.5009(3) 1.1114(3) 0.23473(15) 0.0443(10) Uani 1 d . . .
H45C H 0.4548 1.1170 0.2071 0.053 Uiso 1 calc R . .
C46C C 0.5362(3) 1.0178(3) 0.25787(14) 0.0391(9) Uani 1 d . . .
H46C H 0.5131 0.9600 0.2463 0.047 Uiso 1 calc R . .
C5C C 0.5851(3) 0.8267(3) 0.32846(13) 0.0310(7) Uani 1 d . . .
H5C H 0.5140 0.8343 0.3155 0.037 Uiso 1 calc R . .
O6C O 0.7103(2) 0.70863(18) 0.36987(9) 0.0340(6) Uani 1 d . . .
C6C C 0.6156(3) 0.7328(3) 0.35404(12) 0.0297(7) Uani 1 d . . .
C61C C 0.5314(3) 0.6542(3) 0.36574(14) 0.0358(8) Uani 1 d . . .
C62C C 0.4387(4) 0.6526(3) 0.33867(17) 0.0493(10) Uani 1 d . . .
H62C H 0.4272 0.7028 0.3106 0.059 Uiso 1 calc R . .
C63C C 0.3622(4) 0.5787(4) 0.3520(2) 0.0598(13) Uani 1 d . . .
H63C H 0.3001 0.5771 0.3325 0.072 Uiso 1 calc R . .
C64C C 0.3767(4) 0.5079(4) 0.3935(2) 0.0686(15) Uani 1 d . . .
H64C H 0.3232 0.4586 0.4035 0.082 Uiso 1 calc R . .
C65C C 0.4678(5) 0.5086(4) 0.4203(2) 0.0791(17) Uani 1 d . . .
H65C H 0.4789 0.4587 0.4486 0.095 Uiso 1 calc R . .
C66C C 0.5441(4) 0.5814(4) 0.40656(18) 0.0611(13) Uani 1 d . . .
H66C H 0.6071 0.5812 0.4258 0.073 Uiso 1 calc R . .
N7C N 0.9096(2) 0.8665(2) 0.40835(10) 0.0281(6) Uani 1 d . . .
C71C C 0.9546(3) 0.8199(3) 0.45020(13) 0.0346(8) Uani 1 d . . .
H71C H 0.9619 0.7494 0.4551 0.042 Uiso 1 calc R . .
C72C C 0.9905(4) 0.8690(3) 0.48627(13) 0.0402(9) Uani 1 d . . .
H72C H 1.0209 0.8323 0.5155 0.048 Uiso 1 calc R . .
C73C C 0.9830(3) 0.9721(3) 0.48049(12) 0.0304(7) Uani 1 d . . .
C74C C 0.9429(3) 1.0209(3) 0.43526(13) 0.0355(8) Uani 1 d . . .
H74C H 0.9411 1.0916 0.4280 0.043 Uiso 1 calc R . .
C75C C 0.9057(3) 0.9658(3) 0.40116(13) 0.0353(8) Uani 1 d . . .
H75C H 0.8762 1.0002 0.3712 0.042 Uiso 1 calc R . .
F1E F 0.4161(6) 0.2010(7) 0.3843(3) 0.145(4) Uani 0.508(5) d PDU A -1
C1E C 0.3994(4) 0.1838(4) 0.43160(18) 0.0752(12) Uiso 0.508(5) d PGDU A -1
C2E C 0.4535(5) 0.2411(5) 0.4603(2) 0.0752(12) Uiso 0.508(5) d PGD A -1
H2E H 0.5015 0.2915 0.4446 0.090 Uiso 0.508(5) calc PR A -1
C3E C 0.4374(6) 0.2246(5) 0.5119(2) 0.0752(12) Uiso 0.508(5) d PGD A -1
H3E H 0.4744 0.2637 0.5315 0.090 Uiso 0.508(5) calc PR A -1
C4E C 0.3672(6) 0.1508(5) 0.53486(19) 0.0752(12) Uiso 0.508(5) d PGD A -1
H4E H 0.3562 0.1396 0.5701 0.090 Uiso 0.508(5) calc PR A -1
C5E C 0.3131(6) 0.0936(5) 0.5062(2) 0.0752(12) Uiso 0.508(5) d PGD A -1
H5E H 0.2651 0.0432 0.5219 0.090 Uiso 0.508(5) calc PR A -1
C6E C 0.3292(5) 0.1101(5) 0.4546(2) 0.0752(12) Uiso 0.508(5) d PGD A -1
H6E H 0.2922 0.0709 0.4350 0.090 Uiso 0.508(5) calc PR A -1
F1F F 0.3615(11) 0.0067(11) 0.5605(5) 0.191(8) Uani 0.299(8) d PDU B -2
C1F C 0.3823(8) 0.0736(8) 0.5229(4) 0.0752(12) Uiso 0.299(8) d PGDU B -2
C2F C 0.4265(12) 0.0463(8) 0.4790(5) 0.0752(12) Uiso 0.299(8) d PGD B -2
H2F H 0.4409 -0.0219 0.4772 0.090 Uiso 0.299(8) calc PR B -2
C3F C 0.4494(14) 0.1188(10) 0.4378(4) 0.0752(12) Uiso 0.299(8) d PGD B -2
H3F H 0.4796 0.1001 0.4078 0.090 Uiso 0.299(8) calc PR B -2
C4F C 0.4283(12) 0.2185(9) 0.4404(5) 0.0752(12) Uiso 0.299(8) d PGD B -2
H4F H 0.4440 0.2681 0.4122 0.090 Uiso 0.299(8) calc PR B -2
C5F C 0.3841(12) 0.2458(8) 0.4843(5) 0.0752(12) Uiso 0.299(8) d PGD B -2
H5F H 0.3696 0.3140 0.4861 0.090 Uiso 0.299(8) calc PR B -2
C6F C 0.3611(11) 0.1733(9) 0.5255(4) 0.0752(12) Uiso 0.299(8) d PGD B -2
H6F H 0.3309 0.1920 0.5555 0.090 Uiso 0.299(8) calc PR B -2
F1G F 0.3412(14) 0.3172(13) 0.4934(8) 0.141(9) Uani 0.188(8) d PDU C -3
C1G C 0.3724(10) 0.2271(11) 0.4929(6) 0.0752(12) Uiso 0.188(8) d PGDU C -3
C2G C 0.3734(18) 0.1602(14) 0.5374(6) 0.0752(12) Uiso 0.188(8) d PGD C -3
H2G H 0.3509 0.1815 0.5679 0.090 Uiso 0.188(8) calc PR C -3
C3G C 0.407(2) 0.0620(13) 0.5373(7) 0.0752(12) Uiso 0.188(8) d PGD C -3
H3G H 0.4078 0.0162 0.5677 0.090 Uiso 0.188(8) calc PR C -3
C4G C 0.4401(18) 0.0308(12) 0.4927(9) 0.0752(12) Uiso 0.188(8) d PGD C -3
H4G H 0.4632 -0.0363 0.4926 0.090 Uiso 0.188(8) calc PR C -3
C5G C 0.439(2) 0.0978(15) 0.4482(7) 0.0752(12) Uiso 0.188(8) d PGD C -3
H5G H 0.4616 0.0764 0.4177 0.090 Uiso 0.188(8) calc PR C -3
C6G C 0.4053(19) 0.1959(14) 0.4483(6) 0.0752(12) Uiso 0.188(8) d PGD C -3
H6G H 0.4047 0.2417 0.4179 0.090 Uiso 0.188(8) calc PR C -3
